methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate

C25H22N2O7S2 — CID 43873348

IUPACmethyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3)ccc2s1
InChIInChI=1S/C25H22N2O7S2/c1-32-19-6-3-17(4-7-19)27-36(30,31)21-10-8-20(9-11-21)34-15-24(28)26-18-5-12-22-16(13-18)14-23(35-22)25(29)33-2/h3-14,27H,15H2,1-2H3,(H,26,28)
InChIKeyRQFIGCFWXYECHC-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.51
Rot. Bonds9

About methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 43873348) has the molecular formula C25H22N2O7S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID43873348
Molecular FormulaC25H22N2O7S2
Molecular Weight526.59 g/mol
Exact Mass526.09
IUPAC Namemethyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3)ccc2s1
InChIInChI=1S/C25H22N2O7S2/c1-32-19-6-3-17(4-7-19)27-36(30,31)21-10-8-20(9-11-21)34-15-24(28)26-18-5-12-22-16(13-18)14-23(35-22)25(29)33-2/h3-14,27H,15H2,1-2H3,(H,26,28)
InChIKeyRQFIGCFWXYECHC-UHFFFAOYSA-N
XLogP4.51
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 1479974
2-(4-bromophenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 1013312
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215
2-(4-methoxyphenoxy)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 26642497
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 2226464
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3539926
2-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]-N-(3,4-dimethoxyphenyl)acetamide
CID 126393662
2-(4-chloro-3-methylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3543968
N-(2,5-dimethylphenyl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 4259927
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)acetamide
CID 1334816

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 43873348) is methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3)ccc2s1.
What is the InChIKey of methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is RQFIGCFWXYECHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S2/c1-32-19-6-3-17(4-7-19)27-36(30,31)21-10-8-20(9-11-21)34-15-24(28)26-18-5-12-22-16(13-18)14-23(35-22)25(29)33-2/h3-14,27H,15H2,1-2H3,(H,26,28).
What are the key properties of methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43873348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).